ChemSpider 2D Image | (1r,4r,5r)-3-(Tert-Butylcarbamoyl)-1,4,5-Trihydroxycyclohex-2-Ene-1-Carboxylic Acid | C12H19NO6

(1r,4r,5r)-3-(Tert-Butylcarbamoyl)-1,4,5-Trihydroxycyclohex-2-Ene-1-Carboxylic Acid

  • Molecular FormulaC12H19NO6
  • Average mass273.282 Da
  • Monoisotopic mass273.121246 Da
  • ChemSpider ID26328126
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1R,4R,5R)-1,4,5-Trihydroxy-3-[(2-methyl-2-propanyl)carbamoyl]-2-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
(1R,4R,5R)-1,4,5-Trihydroxy-3-[(2-methyl-2-propanyl)carbamoyl]-2-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
(1r,4r,5r)-3-(Tert-Butylcarbamoyl)-1,4,5-Trihydroxycyclohex-2-Ene-1-Carboxylic Acid
2-Cyclohexene-1-carboxylic acid, 3-[[(1,1-dimethylethyl)amino]carbonyl]-1,4,5-trihydroxy-, (1R,4R,5R)- [ACD/Index Name]
Acide (1R,4R,5R)-1,4,5-trihydroxy-3-[(2-méthyl-2-propanyl)carbamoyl]-2-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
N88

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 585.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.4±6.0 kJ/mol
Flash Point: 307.7±30.1 °C
Index of Refraction: 1.601
Molar Refractivity: 64.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -0.86
ACD/LogD (pH 5.5): -4.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 77.1±3.0 dyne/cm
Molar Volume: 189.0±3.0 cm3

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